Synthesis, crystal structure, DFT studies and catalytic activity of an N-(2,2-dimethyl-1,3-dioxolane-4yl-methyl)benzimidazole ruthenium(II) hydrate complex

Özdemir N., Karabekmez F. D., KARACA E. Ö., GÜRBÜZ N., ÖZDEMİR İ.

JOURNAL OF MOLECULAR STRUCTURE, vol.1281, 2023 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1281
  • Publication Date: 2023
  • Doi Number: 10.1016/j.molstruc.2023.135159
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Keywords: N-heterocyclic carbene, Ruthenium, Crystallography, DFT, N-alkylation, EFFECTIVE CORE POTENTIALS, CORRELATED MOLECULAR CALCULATIONS, GAUSSIAN-BASIS SETS, PALLADIUM(II) COMPLEXES, N-ALKYLATION, LIGANDS, KETONES, BEARING, AMINES, BORON
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

In this study, the new N-coordinated benzimidazole ruthenium(II) complex was synthesized. The complex was fully characterized by FT-IR, 1 H and 13 C NMR spectroscopic methods. The molecular structure of the complex has been verified by X-ray crystallography. Besides, theoretical structure and spectroscopic data were obtained using density functional theory (DFT/HSEH1PBE) method with the cc-pVDZ basis set for C, H, N, O and Cl atoms, and the LANL2DZ basis set for the metal atom, and compared with the experimental data. This complex has also been tested for the N-alkylation of aromatic amines with arylmethyl alcohols under neat conditions in the presence of KOBut.(c) 2023 Elsevier B.V. All rights reserved.